8T80

Sequence specific (AATT) orientation of Hoechst molecules at two unique minor groove binding sites within a self-assembled 3D DNA lattice (4x5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.503, 68.503, 59.129
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.880 - 2.910
R-factor	0.22023
Rwork	0.219
R-free	0.23551
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.829
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.122	0.120	1.348
Rmeas	0.130	0.128	1.462
Rpim	0.045	0.044	0.553
Total number of observations	52401
Number of reflections	6418	347	225
<I/σ(I)>	7.3
Completeness [%]	94.4	99.7	66.4
Redundancy	8.2	8.9	5.7
CC(1/2)	0.981	0.892	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M Na Cacodylate pH 6.0 with 200 mM MgCl2 and 2.5 M KCl was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.